PURPOSE:

Inspired by a customer support request as well as other postings on Free-Wilson including an excellent example from Dana (https://community.accelrys.com/message/10325), please find the attached protocol that allows the users to view the R-group contributions as a property for each molecule in the output.  The HTML report includes an SAR table for the training set, plot of the actual vs predicted activity, regression statistics, and a SAR table for the full virtual library with predicted activity.

USAGE:

Import the protocol into your Pipeline Pilot 8.5 client.

The following input is required to run the protocol:

1)  core structure (SD format)

2)  input training set molecules (SD format)

3)  name of the SD field that contains the activity values

Other options parameters are available at the top protocol level.  I have also included a few sample files you can use for testing.  Most use random activity values so the output results are also random.

REQUIREMENTS:

Pipeline Pilot 8.5

Chemistry Collection

Advanced Chemistry Collection

Reporting Collection

Data Modeling Collection

DISCLAIMER: This custom protocol is compatible with 8.5.0.  It is provided "as is" and is NOT supported by Accelrys nor is it warranted for any purpose whatsoever. The user assumes responsibility for any malfunctions or bugs.

ACKNOWLEGEMENT:  Thanks to my colleague Dana Honeycutt for his advice and review of this protocol.